(2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 674077
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nccc1C)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)CCn1nccc1C
• InChI: InChI=1S/C20H33N5O2/c1-3-21-20(27)18-13-16(14-24(18)17-7-5-4-6-8-17)23-19(26)10-12-25-15(2)9-11-22-25/h9,11,16-18H,3-8,10,12-14H2,1-2H3,(H,21,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: OLXGZZOBFYQQQK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(5-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.278826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.557551
• LogD (pH = 7.4): 0.21208017
• Log P: 0.9619946
• 摩尔折射率: 116.5113 cm^3
• 极化性: 40.85944 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7